GENERAL INFO

Title: 000272245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N6
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -795.499033740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -2.3479 -0.0008 2.3479

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0821 -103.6641 -104.8961 -0.0189 25.1567 0.0081

JOB |

Energies

Energy Value Units
SCF Done: -795.499033132 Eh
Zero-point correction 0.300859 Eh
Thermal correction to Energy 0.316663 Eh
Thermal correction to Enthalpy 0.317607 Eh
Thermal correction to Gibbs Free Energy 0.255481 Eh
Sum of electronic and zero-point Energies -795.198174 Eh
Sum of electronic and thermal Energies -795.182370 Eh
Sum of electronic and thermal Enthalpies -795.181426 Eh
Sum of electronic and thermal Free Energies -795.243553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 2.3479 -0.0001 2.3479

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1424 -102.4534 -104.8358 -0.0017 -25.1204 0.0000

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